USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 471 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 THR OG1 : rot 170:sc= -0.0601 USER MOD Set 1.2: A 50 ASN : amide:sc= -20! C(o=-20!,f=-27!) USER MOD Single : A 1 MET CE :methyl -144:sc= -4.66! (180deg=-6.35!) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -39:sc= 0.228 USER MOD Single : A 12 HIS : no HD1:sc= -3.68! K(o=-3.7!,f=0.96) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc= 0.305 (180deg=0.247) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.759 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 30:sc= -0.0126 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -5.96! C(o=-6!,f=-13!) USER MOD Single : A 30 LYS NZ :NH3+ 157:sc= -1.68 (180deg=-3.28!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -1.18! C(o=-1.2!,f=-2.5!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.389 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -14.5! C(o=-14!,f=-16!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 45:sc= -0.138! USER MOD Single : A 58 THR OG1 : rot -150:sc= -4.02! USER MOD Single : A 59 ASN : amide:sc= -0.173 X(o=-0.17,f=0) USER MOD Single : A 62 ASN : amide:sc= -26! C(o=-26!,f=-28!) USER MOD Single : A 63 THR OG1 : rot 68:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.557 14.772 -9.290 1.00 0.00 N ATOM 2 CA MET A 1 -10.889 13.490 -9.635 1.00 0.00 C ATOM 3 C MET A 1 -11.628 12.301 -9.027 1.00 0.00 C ATOM 4 O MET A 1 -11.661 12.137 -7.807 1.00 0.00 O ATOM 5 CB MET A 1 -9.450 13.536 -9.120 1.00 0.00 C ATOM 6 CG MET A 1 -8.771 12.177 -9.087 1.00 0.00 C ATOM 7 SD MET A 1 -7.513 12.060 -7.801 1.00 0.00 S ATOM 8 CE MET A 1 -6.788 10.467 -8.178 1.00 0.00 C ATOM 0 H1 MET A 1 -11.033 15.562 -9.717 1.00 0.00 H new ATOM 0 H2 MET A 1 -12.531 14.765 -9.655 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.575 14.887 -8.257 1.00 0.00 H new ATOM 0 HA MET A 1 -10.897 13.363 -10.718 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.869 14.208 -9.751 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.446 13.959 -8.116 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.522 11.404 -8.926 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.313 11.980 -10.056 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.514 9.963 -7.251 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.510 9.858 -8.722 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.898 10.608 -8.791 1.00 0.00 H new ATOM 20 N GLU A 2 -12.218 11.476 -9.884 1.00 0.00 N ATOM 21 CA GLU A 2 -12.956 10.302 -9.432 1.00 0.00 C ATOM 22 C GLU A 2 -12.196 9.021 -9.761 1.00 0.00 C ATOM 23 O GLU A 2 -11.634 8.883 -10.847 1.00 0.00 O ATOM 24 CB GLU A 2 -14.342 10.266 -10.077 1.00 0.00 C ATOM 25 CG GLU A 2 -15.475 10.539 -9.101 1.00 0.00 C ATOM 26 CD GLU A 2 -16.730 11.037 -9.790 1.00 0.00 C ATOM 27 OE1 GLU A 2 -16.638 11.454 -10.963 1.00 0.00 O ATOM 28 OE2 GLU A 2 -17.805 11.008 -9.156 1.00 0.00 O ATOM 0 H GLU A 2 -12.200 11.598 -10.896 1.00 0.00 H new ATOM 0 HA GLU A 2 -13.068 10.369 -8.350 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.379 11.003 -10.879 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.495 9.289 -10.534 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.704 9.626 -8.552 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -15.149 11.278 -8.369 1.00 0.00 H new ATOM 35 N CYS A 3 -12.185 8.085 -8.816 1.00 0.00 N ATOM 36 CA CYS A 3 -11.495 6.815 -9.007 1.00 0.00 C ATOM 37 C CYS A 3 -12.479 5.650 -8.959 1.00 0.00 C ATOM 38 O CYS A 3 -13.692 5.850 -8.929 1.00 0.00 O ATOM 39 CB CYS A 3 -10.415 6.631 -7.939 1.00 0.00 C ATOM 40 SG CYS A 3 -8.807 7.372 -8.374 1.00 0.00 S ATOM 0 H CYS A 3 -12.646 8.183 -7.911 1.00 0.00 H new ATOM 0 HA CYS A 3 -11.024 6.830 -9.990 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.764 7.070 -7.004 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.275 5.565 -7.758 1.00 0.00 H new ATOM 45 N TYR A 4 -11.946 4.432 -8.956 1.00 0.00 N ATOM 46 CA TYR A 4 -12.775 3.235 -8.916 1.00 0.00 C ATOM 47 C TYR A 4 -12.415 2.363 -7.717 1.00 0.00 C ATOM 48 O TYR A 4 -11.387 1.687 -7.715 1.00 0.00 O ATOM 49 CB TYR A 4 -12.602 2.438 -10.209 1.00 0.00 C ATOM 50 CG TYR A 4 -13.840 2.406 -11.075 1.00 0.00 C ATOM 51 CD1 TYR A 4 -15.014 1.821 -10.619 1.00 0.00 C ATOM 52 CD2 TYR A 4 -13.834 2.961 -12.348 1.00 0.00 C ATOM 53 CE1 TYR A 4 -16.149 1.789 -11.410 1.00 0.00 C ATOM 54 CE2 TYR A 4 -14.963 2.934 -13.144 1.00 0.00 C ATOM 55 CZ TYR A 4 -16.117 2.346 -12.670 1.00 0.00 C ATOM 56 OH TYR A 4 -17.243 2.315 -13.461 1.00 0.00 O ATOM 0 H TYR A 4 -10.943 4.249 -8.981 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.816 3.542 -8.817 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.780 2.867 -10.782 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -12.318 1.416 -9.960 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -15.042 1.384 -9.632 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.932 3.422 -12.722 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -17.055 1.330 -11.042 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.942 3.371 -14.132 1.00 0.00 H new ATOM 0 HH TYR A 4 -17.053 2.751 -14.318 1.00 0.00 H new ATOM 66 N ARG A 5 -13.269 2.381 -6.698 1.00 0.00 N ATOM 67 CA ARG A 5 -13.040 1.590 -5.494 1.00 0.00 C ATOM 68 C ARG A 5 -13.892 0.325 -5.505 1.00 0.00 C ATOM 69 O ARG A 5 -14.838 0.209 -6.283 1.00 0.00 O ATOM 70 CB ARG A 5 -13.352 2.419 -4.247 1.00 0.00 C ATOM 71 CG ARG A 5 -14.835 2.691 -4.052 1.00 0.00 C ATOM 72 CD ARG A 5 -15.104 4.168 -3.816 1.00 0.00 C ATOM 73 NE ARG A 5 -14.401 4.672 -2.640 1.00 0.00 N ATOM 74 CZ ARG A 5 -14.966 4.803 -1.444 1.00 0.00 C ATOM 75 NH1 ARG A 5 -16.237 4.468 -1.268 1.00 0.00 N ATOM 76 NH2 ARG A 5 -14.259 5.268 -0.423 1.00 0.00 N ATOM 0 H ARG A 5 -14.126 2.935 -6.682 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.990 1.299 -5.474 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.968 1.898 -3.370 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.822 3.369 -4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.386 2.356 -4.931 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.204 2.113 -3.205 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.797 4.737 -4.693 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -16.175 4.326 -3.693 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.422 4.938 -2.742 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.783 4.109 -2.051 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.669 4.569 -0.349 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.281 5.525 -0.555 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.693 5.368 0.494 1.00 0.00 H new ATOM 90 N CYS A 6 -13.549 -0.620 -4.636 1.00 0.00 N ATOM 91 CA CYS A 6 -14.283 -1.878 -4.546 1.00 0.00 C ATOM 92 C CYS A 6 -15.038 -1.975 -3.224 1.00 0.00 C ATOM 93 O CYS A 6 -14.431 -2.046 -2.155 1.00 0.00 O ATOM 94 CB CYS A 6 -13.325 -3.063 -4.688 1.00 0.00 C ATOM 95 SG CYS A 6 -14.100 -4.569 -5.357 1.00 0.00 S ATOM 0 H CYS A 6 -12.768 -0.539 -3.984 1.00 0.00 H new ATOM 0 HA CYS A 6 -15.008 -1.906 -5.360 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.499 -2.773 -5.338 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.898 -3.290 -3.711 1.00 0.00 H new ATOM 100 N GLY A 7 -16.364 -1.980 -3.305 1.00 0.00 N ATOM 101 CA GLY A 7 -17.180 -2.069 -2.108 1.00 0.00 C ATOM 102 C GLY A 7 -17.073 -3.423 -1.434 1.00 0.00 C ATOM 103 O GLY A 7 -16.004 -3.806 -0.961 1.00 0.00 O ATOM 0 H GLY A 7 -16.888 -1.924 -4.178 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.877 -1.292 -1.406 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.221 -1.876 -2.366 1.00 0.00 H new ATOM 107 N VAL A 8 -18.185 -4.151 -1.392 1.00 0.00 N ATOM 108 CA VAL A 8 -18.212 -5.469 -0.772 1.00 0.00 C ATOM 109 C VAL A 8 -18.713 -6.525 -1.751 1.00 0.00 C ATOM 110 O VAL A 8 -18.311 -7.687 -1.686 1.00 0.00 O ATOM 111 CB VAL A 8 -19.104 -5.483 0.483 1.00 0.00 C ATOM 112 CG1 VAL A 8 -20.562 -5.273 0.103 1.00 0.00 C ATOM 113 CG2 VAL A 8 -18.927 -6.787 1.248 1.00 0.00 C ATOM 0 H VAL A 8 -19.079 -3.849 -1.780 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.188 -5.703 -0.481 1.00 0.00 H new ATOM 0 HB VAL A 8 -18.800 -4.663 1.133 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -21.178 -5.286 1.002 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -20.672 -4.312 -0.399 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -20.882 -6.071 -0.567 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -19.565 -6.780 2.132 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -19.204 -7.625 0.608 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -17.886 -6.892 1.553 1.00 0.00 H new ATOM 123 N SER A 9 -19.595 -6.113 -2.657 1.00 0.00 N ATOM 124 CA SER A 9 -20.152 -7.023 -3.651 1.00 0.00 C ATOM 125 C SER A 9 -19.993 -6.454 -5.058 1.00 0.00 C ATOM 126 O SER A 9 -20.426 -7.062 -6.036 1.00 0.00 O ATOM 127 CB SER A 9 -21.630 -7.287 -3.360 1.00 0.00 C ATOM 128 OG SER A 9 -22.102 -8.407 -4.088 1.00 0.00 O ATOM 0 H SER A 9 -19.939 -5.155 -2.723 1.00 0.00 H new ATOM 0 HA SER A 9 -19.604 -7.964 -3.594 1.00 0.00 H new ATOM 0 HB2 SER A 9 -21.768 -7.459 -2.293 1.00 0.00 H new ATOM 0 HB3 SER A 9 -22.218 -6.407 -3.620 1.00 0.00 H new ATOM 0 HG SER A 9 -21.708 -8.404 -4.985 1.00 0.00 H new ATOM 134 N GLY A 10 -19.367 -5.285 -5.150 1.00 0.00 N ATOM 135 CA GLY A 10 -19.162 -4.654 -6.441 1.00 0.00 C ATOM 136 C GLY A 10 -17.805 -3.987 -6.551 1.00 0.00 C ATOM 137 O GLY A 10 -17.355 -3.322 -5.619 1.00 0.00 O ATOM 0 H GLY A 10 -18.998 -4.764 -4.354 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.261 -5.402 -7.227 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -19.943 -3.912 -6.607 1.00 0.00 H new ATOM 141 N CYS A 11 -17.151 -4.167 -7.694 1.00 0.00 N ATOM 142 CA CYS A 11 -15.837 -3.577 -7.924 1.00 0.00 C ATOM 143 C CYS A 11 -15.900 -2.519 -9.021 1.00 0.00 C ATOM 144 O CYS A 11 -14.973 -2.384 -9.821 1.00 0.00 O ATOM 145 CB CYS A 11 -14.828 -4.662 -8.302 1.00 0.00 C ATOM 146 SG CYS A 11 -13.348 -4.705 -7.238 1.00 0.00 S ATOM 0 H CYS A 11 -17.509 -4.716 -8.475 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.515 -3.097 -7.000 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -15.322 -5.633 -8.259 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -14.515 -4.509 -9.335 1.00 0.00 H new ATOM 151 N HIS A 12 -16.997 -1.771 -9.050 1.00 0.00 N ATOM 152 CA HIS A 12 -17.184 -0.722 -10.047 1.00 0.00 C ATOM 153 C HIS A 12 -17.800 0.521 -9.415 1.00 0.00 C ATOM 154 O HIS A 12 -18.797 1.050 -9.907 1.00 0.00 O ATOM 155 CB HIS A 12 -18.074 -1.225 -11.185 1.00 0.00 C ATOM 156 CG HIS A 12 -17.319 -1.905 -12.283 1.00 0.00 C ATOM 157 ND1 HIS A 12 -17.710 -1.861 -13.606 1.00 0.00 N ATOM 158 CD2 HIS A 12 -16.188 -2.650 -12.254 1.00 0.00 C ATOM 159 CE1 HIS A 12 -16.854 -2.548 -14.340 1.00 0.00 C ATOM 160 NE2 HIS A 12 -15.921 -3.036 -13.544 1.00 0.00 N ATOM 0 H HIS A 12 -17.772 -1.871 -8.394 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.207 -0.457 -10.450 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -18.811 -1.918 -10.779 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -18.625 -0.383 -11.603 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -15.605 -2.895 -11.379 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -16.908 -2.687 -15.410 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -15.130 -3.608 -13.840 1.00 0.00 H new ATOM 169 N LEU A 13 -17.205 0.978 -8.318 1.00 0.00 N ATOM 170 CA LEU A 13 -17.695 2.149 -7.612 1.00 0.00 C ATOM 171 C LEU A 13 -16.883 3.389 -7.972 1.00 0.00 C ATOM 172 O LEU A 13 -15.654 3.357 -7.983 1.00 0.00 O ATOM 173 CB LEU A 13 -17.629 1.906 -6.107 1.00 0.00 C ATOM 174 CG LEU A 13 -18.396 0.677 -5.616 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.451 -0.498 -5.423 1.00 0.00 C ATOM 176 CD2 LEU A 13 -19.131 0.991 -4.321 1.00 0.00 C ATOM 0 H LEU A 13 -16.379 0.550 -7.900 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.729 2.322 -7.911 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.584 1.803 -5.816 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -18.017 2.786 -5.595 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.133 0.404 -6.372 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.014 -1.364 -5.073 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -16.969 -0.737 -6.371 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.692 -0.237 -4.686 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.671 0.106 -3.986 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -18.412 1.288 -3.557 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.837 1.804 -4.491 1.00 0.00 H new ATOM 188 N LYS A 14 -17.580 4.480 -8.268 1.00 0.00 N ATOM 189 CA LYS A 14 -16.930 5.730 -8.629 1.00 0.00 C ATOM 190 C LYS A 14 -16.937 6.707 -7.456 1.00 0.00 C ATOM 191 O LYS A 14 -17.992 7.196 -7.051 1.00 0.00 O ATOM 192 CB LYS A 14 -17.636 6.351 -9.830 1.00 0.00 C ATOM 193 CG LYS A 14 -17.855 7.848 -9.698 1.00 0.00 C ATOM 194 CD LYS A 14 -19.110 8.295 -10.431 1.00 0.00 C ATOM 195 CE LYS A 14 -18.912 8.275 -11.937 1.00 0.00 C ATOM 196 NZ LYS A 14 -18.473 9.600 -12.458 1.00 0.00 N ATOM 0 H LYS A 14 -18.599 4.522 -8.264 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.893 5.517 -8.889 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -17.049 6.156 -10.727 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -18.600 5.862 -9.967 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -17.934 8.113 -8.644 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.991 8.380 -10.097 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.941 7.642 -10.164 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -19.380 9.302 -10.112 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -18.170 7.519 -12.195 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -19.844 7.985 -12.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -18.171 9.501 -13.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -19.263 10.274 -12.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -17.678 9.951 -11.887 1.00 0.00 H new ATOM 210 N ILE A 15 -15.755 6.986 -6.915 1.00 0.00 N ATOM 211 CA ILE A 15 -15.628 7.905 -5.789 1.00 0.00 C ATOM 212 C ILE A 15 -14.935 9.197 -6.208 1.00 0.00 C ATOM 213 O ILE A 15 -14.340 9.274 -7.283 1.00 0.00 O ATOM 214 CB ILE A 15 -14.840 7.266 -4.629 1.00 0.00 C ATOM 215 CG1 ILE A 15 -14.330 8.349 -3.676 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.683 6.437 -5.166 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.213 7.877 -2.771 1.00 0.00 C ATOM 0 H ILE A 15 -14.872 6.589 -7.238 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.639 8.132 -5.451 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.507 6.605 -4.076 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.979 9.200 -4.260 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -15.159 8.703 -3.063 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.137 5.993 -4.334 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -14.070 5.647 -5.810 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -13.013 7.077 -5.740 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.900 8.695 -2.122 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.566 7.045 -2.161 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.368 7.550 -3.377 1.00 0.00 H new ATOM 229 N THR A 16 -15.017 10.210 -5.352 1.00 0.00 N ATOM 230 CA THR A 16 -14.396 11.500 -5.634 1.00 0.00 C ATOM 231 C THR A 16 -13.375 11.859 -4.560 1.00 0.00 C ATOM 232 O THR A 16 -13.732 12.128 -3.413 1.00 0.00 O ATOM 233 CB THR A 16 -15.463 12.593 -5.724 1.00 0.00 C ATOM 234 OG1 THR A 16 -16.389 12.306 -6.757 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.890 13.969 -5.991 1.00 0.00 C ATOM 0 H THR A 16 -15.507 10.163 -4.458 1.00 0.00 H new ATOM 0 HA THR A 16 -13.879 11.425 -6.591 1.00 0.00 H new ATOM 0 HB THR A 16 -15.949 12.602 -4.749 1.00 0.00 H new ATOM 0 HG1 THR A 16 -17.064 13.015 -6.798 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.700 14.697 -6.043 1.00 0.00 H new ATOM 0 HG22 THR A 16 -14.208 14.242 -5.185 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.349 13.960 -6.937 1.00 0.00 H new ATOM 243 N CYS A 17 -12.101 11.860 -4.941 1.00 0.00 N ATOM 244 CA CYS A 17 -11.026 12.185 -4.010 1.00 0.00 C ATOM 245 C CYS A 17 -11.008 13.676 -3.694 1.00 0.00 C ATOM 246 O CYS A 17 -12.040 14.346 -3.750 1.00 0.00 O ATOM 247 CB CYS A 17 -9.676 11.760 -4.591 1.00 0.00 C ATOM 248 SG CYS A 17 -9.801 10.597 -5.987 1.00 0.00 S ATOM 0 H CYS A 17 -11.788 11.640 -5.887 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.206 11.639 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.138 12.649 -4.920 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.081 11.301 -3.802 1.00 0.00 H new ATOM 253 N SER A 18 -9.829 14.190 -3.362 1.00 0.00 N ATOM 254 CA SER A 18 -9.675 15.603 -3.035 1.00 0.00 C ATOM 255 C SER A 18 -8.210 16.019 -3.091 1.00 0.00 C ATOM 256 O SER A 18 -7.319 15.180 -3.222 1.00 0.00 O ATOM 257 CB SER A 18 -10.246 15.893 -1.647 1.00 0.00 C ATOM 258 OG SER A 18 -11.375 16.746 -1.728 1.00 0.00 O ATOM 0 H SER A 18 -8.966 13.649 -3.312 1.00 0.00 H new ATOM 0 HA SER A 18 -10.227 16.182 -3.775 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.527 14.958 -1.163 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.480 16.356 -1.025 1.00 0.00 H new ATOM 0 HG SER A 18 -11.723 16.915 -0.827 1.00 0.00 H new ATOM 264 N ALA A 19 -7.971 17.321 -2.991 1.00 0.00 N ATOM 265 CA ALA A 19 -6.618 17.857 -3.031 1.00 0.00 C ATOM 266 C ALA A 19 -5.630 16.918 -2.344 1.00 0.00 C ATOM 267 O ALA A 19 -4.553 16.641 -2.871 1.00 0.00 O ATOM 268 CB ALA A 19 -6.581 19.231 -2.381 1.00 0.00 C ATOM 0 H ALA A 19 -8.700 18.026 -2.881 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.321 17.949 -4.076 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.564 19.623 -2.416 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.249 19.905 -2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.903 19.151 -1.343 1.00 0.00 H new ATOM 274 N GLU A 20 -6.004 16.433 -1.165 1.00 0.00 N ATOM 275 CA GLU A 20 -5.149 15.528 -0.407 1.00 0.00 C ATOM 276 C GLU A 20 -4.800 14.289 -1.227 1.00 0.00 C ATOM 277 O GLU A 20 -3.627 13.963 -1.407 1.00 0.00 O ATOM 278 CB GLU A 20 -5.837 15.113 0.896 1.00 0.00 C ATOM 279 CG GLU A 20 -4.959 15.276 2.126 1.00 0.00 C ATOM 280 CD GLU A 20 -4.174 14.021 2.454 1.00 0.00 C ATOM 281 OE1 GLU A 20 -4.793 13.038 2.912 1.00 0.00 O ATOM 282 OE2 GLU A 20 -2.941 14.022 2.253 1.00 0.00 O ATOM 0 H GLU A 20 -6.893 16.651 -0.714 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.225 16.057 -0.171 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.742 15.707 1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.148 14.071 0.817 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.266 16.102 1.966 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.582 15.544 2.979 1.00 0.00 H new ATOM 289 N GLU A 21 -5.826 13.604 -1.721 1.00 0.00 N ATOM 290 CA GLU A 21 -5.625 12.401 -2.519 1.00 0.00 C ATOM 291 C GLU A 21 -5.832 12.689 -4.002 1.00 0.00 C ATOM 292 O GLU A 21 -6.965 12.799 -4.471 1.00 0.00 O ATOM 293 CB GLU A 21 -6.578 11.295 -2.064 1.00 0.00 C ATOM 294 CG GLU A 21 -7.906 11.815 -1.536 1.00 0.00 C ATOM 295 CD GLU A 21 -8.393 11.042 -0.326 1.00 0.00 C ATOM 296 OE1 GLU A 21 -8.487 9.799 -0.414 1.00 0.00 O ATOM 297 OE2 GLU A 21 -8.682 11.678 0.710 1.00 0.00 O ATOM 0 H GLU A 21 -6.803 13.861 -1.583 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.598 12.068 -2.373 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.767 10.623 -2.901 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.093 10.706 -1.286 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.801 12.868 -1.273 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.655 11.757 -2.326 1.00 0.00 H new ATOM 304 N THR A 22 -4.731 12.807 -4.736 1.00 0.00 N ATOM 305 CA THR A 22 -4.790 13.080 -6.167 1.00 0.00 C ATOM 306 C THR A 22 -4.302 11.877 -6.969 1.00 0.00 C ATOM 307 O THR A 22 -4.341 11.882 -8.199 1.00 0.00 O ATOM 308 CB THR A 22 -3.948 14.310 -6.508 1.00 0.00 C ATOM 309 OG1 THR A 22 -2.611 13.940 -6.793 1.00 0.00 O ATOM 310 CG2 THR A 22 -3.914 15.338 -5.399 1.00 0.00 C ATOM 0 H THR A 22 -3.786 12.718 -4.363 1.00 0.00 H new ATOM 0 HA THR A 22 -5.829 13.275 -6.433 1.00 0.00 H new ATOM 0 HB THR A 22 -4.428 14.756 -7.379 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.089 14.741 -7.010 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.300 16.184 -5.706 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.927 15.682 -5.190 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.491 14.890 -4.500 1.00 0.00 H new ATOM 318 N PHE A 23 -3.840 10.851 -6.262 1.00 0.00 N ATOM 319 CA PHE A 23 -3.341 9.643 -6.902 1.00 0.00 C ATOM 320 C PHE A 23 -4.379 8.526 -6.848 1.00 0.00 C ATOM 321 O PHE A 23 -5.276 8.538 -6.004 1.00 0.00 O ATOM 322 CB PHE A 23 -2.052 9.188 -6.220 1.00 0.00 C ATOM 323 CG PHE A 23 -0.809 9.774 -6.827 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.728 11.131 -7.097 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.279 8.968 -7.124 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.415 11.673 -7.653 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.424 9.506 -7.680 1.00 0.00 C ATOM 328 CZ PHE A 23 1.493 10.860 -7.946 1.00 0.00 C ATOM 0 H PHE A 23 -3.802 10.834 -5.243 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.137 9.870 -7.948 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.094 9.460 -5.165 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.991 8.101 -6.267 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.567 11.772 -6.870 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.231 7.909 -6.919 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.466 12.732 -7.859 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.265 8.868 -7.907 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.387 11.282 -8.382 1.00 0.00 H new ATOM 338 N CYS A 24 -4.246 7.559 -7.750 1.00 0.00 N ATOM 339 CA CYS A 24 -5.167 6.429 -7.804 1.00 0.00 C ATOM 340 C CYS A 24 -4.404 5.111 -7.720 1.00 0.00 C ATOM 341 O CYS A 24 -3.862 4.629 -8.715 1.00 0.00 O ATOM 342 CB CYS A 24 -5.995 6.476 -9.090 1.00 0.00 C ATOM 343 SG CYS A 24 -7.671 5.780 -8.920 1.00 0.00 S ATOM 0 H CYS A 24 -3.509 7.535 -8.454 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.841 6.496 -6.950 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.075 7.512 -9.421 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.464 5.932 -9.871 1.00 0.00 H new ATOM 348 N TYR A 25 -4.358 4.538 -6.522 1.00 0.00 N ATOM 349 CA TYR A 25 -3.656 3.282 -6.299 1.00 0.00 C ATOM 350 C TYR A 25 -4.625 2.105 -6.275 1.00 0.00 C ATOM 351 O TYR A 25 -5.698 2.180 -5.677 1.00 0.00 O ATOM 352 CB TYR A 25 -2.882 3.337 -4.981 1.00 0.00 C ATOM 353 CG TYR A 25 -3.753 3.131 -3.762 1.00 0.00 C ATOM 354 CD1 TYR A 25 -4.659 4.103 -3.359 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.671 1.962 -3.015 1.00 0.00 C ATOM 356 CE1 TYR A 25 -5.459 3.918 -2.248 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.466 1.769 -1.901 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.359 2.750 -1.523 1.00 0.00 C ATOM 359 OH TYR A 25 -6.153 2.561 -0.415 1.00 0.00 O ATOM 0 H TYR A 25 -4.800 4.926 -5.689 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.959 3.138 -7.125 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.103 2.575 -4.994 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.382 4.303 -4.902 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.740 5.020 -3.924 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.974 1.191 -3.310 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.159 4.684 -1.949 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.389 0.856 -1.330 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.998 3.043 -0.532 1.00 0.00 H new ATOM 369 N LYS A 26 -4.231 1.014 -6.924 1.00 0.00 N ATOM 370 CA LYS A 26 -5.052 -0.188 -6.973 1.00 0.00 C ATOM 371 C LYS A 26 -4.231 -1.407 -6.567 1.00 0.00 C ATOM 372 O LYS A 26 -3.478 -1.956 -7.371 1.00 0.00 O ATOM 373 CB LYS A 26 -5.629 -0.388 -8.376 1.00 0.00 C ATOM 374 CG LYS A 26 -6.737 -1.427 -8.434 1.00 0.00 C ATOM 375 CD LYS A 26 -6.659 -2.255 -9.707 1.00 0.00 C ATOM 376 CE LYS A 26 -5.741 -3.455 -9.536 1.00 0.00 C ATOM 377 NZ LYS A 26 -6.504 -4.700 -9.241 1.00 0.00 N ATOM 0 H LYS A 26 -3.345 0.939 -7.424 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.877 -0.069 -6.271 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.015 0.564 -8.740 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.827 -0.686 -9.051 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.667 -2.084 -7.567 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.706 -0.930 -8.381 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.657 -2.596 -9.982 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.297 -1.633 -10.525 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.154 -3.595 -10.444 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.036 -3.261 -8.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.842 -5.495 -9.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.045 -4.576 -8.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.158 -4.900 -10.024 1.00 0.00 H new ATOM 391 N TRP A 27 -4.373 -1.816 -5.312 1.00 0.00 N ATOM 392 CA TRP A 27 -3.638 -2.962 -4.794 1.00 0.00 C ATOM 393 C TRP A 27 -4.510 -4.212 -4.785 1.00 0.00 C ATOM 394 O TRP A 27 -5.706 -4.145 -4.502 1.00 0.00 O ATOM 395 CB TRP A 27 -3.131 -2.660 -3.381 1.00 0.00 C ATOM 396 CG TRP A 27 -2.728 -3.880 -2.611 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.548 -4.559 -2.708 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.505 -4.561 -1.620 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.543 -5.622 -1.837 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.734 -5.645 -1.158 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.778 -4.361 -1.078 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.194 -6.523 -0.181 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.233 -5.234 -0.108 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.443 -6.303 0.333 1.00 0.00 C ATOM 0 H TRP A 27 -4.991 -1.370 -4.634 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.787 -3.149 -5.448 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.278 -1.985 -3.448 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.911 -2.135 -2.830 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.737 -4.299 -3.372 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.778 -6.286 -1.715 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.395 -3.539 -1.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.587 -7.349 0.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.215 -5.089 0.317 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.827 -6.967 1.094 1.00 0.00 H new ATOM 415 N LEU A 28 -3.906 -5.353 -5.100 1.00 0.00 N ATOM 416 CA LEU A 28 -4.630 -6.618 -5.131 1.00 0.00 C ATOM 417 C LEU A 28 -3.877 -7.698 -4.362 1.00 0.00 C ATOM 418 O LEU A 28 -2.688 -7.920 -4.587 1.00 0.00 O ATOM 419 CB LEU A 28 -4.851 -7.066 -6.578 1.00 0.00 C ATOM 420 CG LEU A 28 -5.467 -8.456 -6.738 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.378 -8.776 -5.563 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.234 -8.551 -8.049 1.00 0.00 C ATOM 0 H LEU A 28 -2.917 -5.427 -5.337 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.597 -6.466 -4.651 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.496 -6.340 -7.072 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.893 -7.048 -7.098 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.661 -9.189 -6.756 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.807 -9.769 -5.695 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.802 -8.750 -4.638 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.179 -8.039 -5.512 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.666 -9.547 -8.147 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.031 -7.807 -8.059 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.555 -8.367 -8.882 1.00 0.00 H new ATOM 434 N ASN A 29 -4.579 -8.367 -3.453 1.00 0.00 N ATOM 435 CA ASN A 29 -3.978 -9.425 -2.650 1.00 0.00 C ATOM 436 C ASN A 29 -4.510 -10.793 -3.062 1.00 0.00 C ATOM 437 O ASN A 29 -5.644 -11.151 -2.745 1.00 0.00 O ATOM 438 CB ASN A 29 -4.253 -9.188 -1.164 1.00 0.00 C ATOM 439 CG ASN A 29 -3.487 -10.146 -0.273 1.00 0.00 C ATOM 440 OD1 ASN A 29 -3.973 -11.228 0.056 1.00 0.00 O ATOM 441 ND2 ASN A 29 -2.282 -9.752 0.121 1.00 0.00 N ATOM 0 H ASN A 29 -5.565 -8.195 -3.254 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.902 -9.406 -2.822 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.984 -8.163 -0.907 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.321 -9.295 -0.974 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.719 -10.355 0.721 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.919 -8.846 -0.176 1.00 0.00 H new ATOM 448 N LYS A 30 -3.683 -11.555 -3.769 1.00 0.00 N ATOM 449 CA LYS A 30 -4.068 -12.884 -4.221 1.00 0.00 C ATOM 450 C LYS A 30 -4.031 -13.879 -3.066 1.00 0.00 C ATOM 451 O LYS A 30 -3.652 -15.037 -3.242 1.00 0.00 O ATOM 452 CB LYS A 30 -3.136 -13.348 -5.342 1.00 0.00 C ATOM 453 CG LYS A 30 -3.612 -12.957 -6.731 1.00 0.00 C ATOM 454 CD LYS A 30 -3.479 -14.110 -7.712 1.00 0.00 C ATOM 455 CE LYS A 30 -4.309 -15.307 -7.279 1.00 0.00 C ATOM 456 NZ LYS A 30 -5.439 -14.908 -6.395 1.00 0.00 N ATOM 0 H LYS A 30 -2.741 -11.274 -4.041 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.088 -12.835 -4.602 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.144 -12.928 -5.175 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.035 -14.432 -5.294 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.653 -12.637 -6.683 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.033 -12.105 -7.089 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.796 -13.785 -8.703 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.432 -14.402 -7.793 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.700 -15.816 -8.160 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.672 -16.020 -6.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.183 -15.633 -6.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.098 -14.814 -5.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.826 -13.998 -6.716 1.00 0.00 H new ATOM 470 N ILE A 31 -4.423 -13.417 -1.883 1.00 0.00 N ATOM 471 CA ILE A 31 -4.431 -14.265 -0.696 1.00 0.00 C ATOM 472 C ILE A 31 -5.776 -14.206 0.019 1.00 0.00 C ATOM 473 O ILE A 31 -6.333 -15.236 0.400 1.00 0.00 O ATOM 474 CB ILE A 31 -3.321 -13.855 0.291 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.946 -14.208 -0.279 1.00 0.00 C ATOM 476 CG2 ILE A 31 -3.532 -14.531 1.638 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.500 -15.615 0.047 1.00 0.00 C ATOM 0 H ILE A 31 -4.739 -12.461 -1.721 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.251 -15.285 -1.037 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.367 -12.776 0.438 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.968 -14.084 -1.362 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.210 -13.503 0.108 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.740 -14.231 2.324 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.498 -14.234 2.047 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.510 -15.613 1.509 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.517 -15.795 -0.389 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.445 -15.738 1.129 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.215 -16.328 -0.363 1.00 0.00 H new ATOM 489 N SER A 32 -6.294 -12.995 0.205 1.00 0.00 N ATOM 490 CA SER A 32 -7.573 -12.807 0.880 1.00 0.00 C ATOM 491 C SER A 32 -8.530 -11.982 0.025 1.00 0.00 C ATOM 492 O SER A 32 -9.503 -11.424 0.531 1.00 0.00 O ATOM 493 CB SER A 32 -7.363 -12.126 2.233 1.00 0.00 C ATOM 494 OG SER A 32 -7.973 -12.865 3.277 1.00 0.00 O ATOM 0 H SER A 32 -5.848 -12.131 -0.102 1.00 0.00 H new ATOM 0 HA SER A 32 -8.017 -13.790 1.039 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.296 -12.025 2.431 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.779 -11.119 2.205 1.00 0.00 H new ATOM 0 HG SER A 32 -7.823 -12.409 4.131 1.00 0.00 H new ATOM 500 N ASN A 33 -8.248 -11.910 -1.271 1.00 0.00 N ATOM 501 CA ASN A 33 -9.088 -11.151 -2.192 1.00 0.00 C ATOM 502 C ASN A 33 -9.257 -9.711 -1.717 1.00 0.00 C ATOM 503 O ASN A 33 -10.233 -9.045 -2.058 1.00 0.00 O ATOM 504 CB ASN A 33 -10.459 -11.818 -2.330 1.00 0.00 C ATOM 505 CG ASN A 33 -11.384 -11.051 -3.253 1.00 0.00 C ATOM 506 OD1 ASN A 33 -10.935 -10.330 -4.144 1.00 0.00 O ATOM 507 ND2 ASN A 33 -12.687 -11.203 -3.044 1.00 0.00 N ATOM 0 H ASN A 33 -7.447 -12.366 -1.707 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.596 -11.137 -3.165 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.330 -12.832 -2.709 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.920 -11.902 -1.346 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -13.359 -10.712 -3.634 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -13.016 -11.811 -2.294 1.00 0.00 H new ATOM 514 N GLU A 34 -8.297 -9.238 -0.927 1.00 0.00 N ATOM 515 CA GLU A 34 -8.341 -7.876 -0.405 1.00 0.00 C ATOM 516 C GLU A 34 -7.564 -6.924 -1.307 1.00 0.00 C ATOM 517 O GLU A 34 -6.376 -7.123 -1.560 1.00 0.00 O ATOM 518 CB GLU A 34 -7.769 -7.834 1.014 1.00 0.00 C ATOM 519 CG GLU A 34 -8.397 -6.765 1.892 1.00 0.00 C ATOM 520 CD GLU A 34 -7.422 -5.664 2.257 1.00 0.00 C ATOM 521 OE1 GLU A 34 -6.305 -5.987 2.713 1.00 0.00 O ATOM 522 OE2 GLU A 34 -7.775 -4.478 2.088 1.00 0.00 O ATOM 0 H GLU A 34 -7.481 -9.776 -0.635 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.382 -7.555 -0.380 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.912 -8.807 1.483 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.694 -7.661 0.958 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.252 -6.331 1.374 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.777 -7.226 2.804 1.00 0.00 H new ATOM 529 N ARG A 35 -8.243 -5.887 -1.789 1.00 0.00 N ATOM 530 CA ARG A 35 -7.614 -4.903 -2.664 1.00 0.00 C ATOM 531 C ARG A 35 -7.809 -3.490 -2.126 1.00 0.00 C ATOM 532 O ARG A 35 -8.867 -3.159 -1.590 1.00 0.00 O ATOM 533 CB ARG A 35 -8.190 -5.004 -4.078 1.00 0.00 C ATOM 534 CG ARG A 35 -8.435 -6.431 -4.536 1.00 0.00 C ATOM 535 CD ARG A 35 -8.664 -6.503 -6.037 1.00 0.00 C ATOM 536 NE ARG A 35 -9.682 -5.555 -6.482 1.00 0.00 N ATOM 537 CZ ARG A 35 -10.069 -5.430 -7.747 1.00 0.00 C ATOM 538 NH1 ARG A 35 -9.526 -6.190 -8.687 1.00 0.00 N ATOM 539 NH2 ARG A 35 -11.002 -4.546 -8.072 1.00 0.00 N ATOM 0 H ARG A 35 -9.227 -5.707 -1.589 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.546 -5.116 -2.696 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.129 -4.452 -4.119 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.506 -4.520 -4.775 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.581 -7.052 -4.267 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.302 -6.838 -4.015 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.728 -6.300 -6.557 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.967 -7.514 -6.309 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.120 -4.955 -5.783 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.809 -6.873 -8.440 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.825 -6.092 -9.657 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.424 -3.961 -7.351 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.298 -4.451 -9.043 1.00 0.00 H new ATOM 553 N TRP A 36 -6.781 -2.660 -2.273 1.00 0.00 N ATOM 554 CA TRP A 36 -6.838 -1.280 -1.806 1.00 0.00 C ATOM 555 C TRP A 36 -7.014 -0.319 -2.977 1.00 0.00 C ATOM 556 O TRP A 36 -6.039 0.194 -3.523 1.00 0.00 O ATOM 557 CB TRP A 36 -5.566 -0.930 -1.030 1.00 0.00 C ATOM 558 CG TRP A 36 -5.449 -1.650 0.277 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.418 -1.779 1.231 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.299 -2.342 0.776 1.00 0.00 C ATOM 561 NE1 TRP A 36 -5.938 -2.507 2.294 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.640 -2.865 2.038 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.012 -2.570 0.280 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -3.744 -3.601 2.808 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.122 -3.300 1.044 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.491 -3.809 2.297 1.00 0.00 C ATOM 0 H TRP A 36 -5.898 -2.920 -2.712 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.698 -1.180 -1.144 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.698 -1.166 -1.645 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.545 0.144 -0.847 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.415 -1.369 1.161 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.463 -2.742 3.136 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.718 -2.182 -0.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.027 -3.994 3.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.125 -3.482 0.670 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.773 -4.376 2.870 1.00 0.00 H new ATOM 577 N LEU A 37 -8.266 -0.082 -3.358 1.00 0.00 N ATOM 578 CA LEU A 37 -8.568 0.816 -4.466 1.00 0.00 C ATOM 579 C LEU A 37 -9.043 2.172 -3.955 1.00 0.00 C ATOM 580 O LEU A 37 -10.110 2.280 -3.350 1.00 0.00 O ATOM 581 CB LEU A 37 -9.631 0.197 -5.376 1.00 0.00 C ATOM 582 CG LEU A 37 -9.085 -0.676 -6.506 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.737 -2.064 -5.989 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.092 -0.766 -7.642 1.00 0.00 C ATOM 0 H LEU A 37 -9.086 -0.499 -2.916 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.653 0.966 -5.039 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.305 -0.404 -4.766 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.226 0.999 -5.812 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.174 -0.215 -6.888 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.350 -2.671 -6.808 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.980 -1.982 -5.209 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.631 -2.535 -5.580 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.688 -1.391 -8.438 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.019 -1.204 -7.272 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.292 0.232 -8.031 1.00 0.00 H new ATOM 596 N GLY A 38 -8.243 3.203 -4.204 1.00 0.00 N ATOM 597 CA GLY A 38 -8.593 4.540 -3.764 1.00 0.00 C ATOM 598 C GLY A 38 -7.558 5.569 -4.173 1.00 0.00 C ATOM 599 O GLY A 38 -6.590 5.243 -4.857 1.00 0.00 O ATOM 0 H GLY A 38 -7.356 3.136 -4.704 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.561 4.816 -4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.700 4.547 -2.679 1.00 0.00 H new ATOM 603 N CYS A 39 -7.761 6.814 -3.759 1.00 0.00 N ATOM 604 CA CYS A 39 -6.843 7.887 -4.091 1.00 0.00 C ATOM 605 C CYS A 39 -5.895 8.174 -2.930 1.00 0.00 C ATOM 606 O CYS A 39 -6.330 8.426 -1.807 1.00 0.00 O ATOM 607 CB CYS A 39 -7.630 9.145 -4.443 1.00 0.00 C ATOM 608 SG CYS A 39 -9.265 8.814 -5.178 1.00 0.00 S ATOM 0 H CYS A 39 -8.558 7.102 -3.191 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.246 7.578 -4.949 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.763 9.743 -3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.044 9.745 -5.140 1.00 0.00 H new ATOM 613 N ALA A 40 -4.596 8.131 -3.211 1.00 0.00 N ATOM 614 CA ALA A 40 -3.585 8.383 -2.191 1.00 0.00 C ATOM 615 C ALA A 40 -2.741 9.604 -2.541 1.00 0.00 C ATOM 616 O ALA A 40 -2.752 10.074 -3.678 1.00 0.00 O ATOM 617 CB ALA A 40 -2.699 7.159 -2.013 1.00 0.00 C ATOM 0 H ALA A 40 -4.220 7.924 -4.136 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.097 8.588 -1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.949 7.361 -1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.309 6.309 -1.707 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.203 6.928 -2.956 1.00 0.00 H new ATOM 623 N LYS A 41 -2.008 10.111 -1.555 1.00 0.00 N ATOM 624 CA LYS A 41 -1.156 11.277 -1.754 1.00 0.00 C ATOM 625 C LYS A 41 0.089 10.912 -2.556 1.00 0.00 C ATOM 626 O LYS A 41 0.501 11.649 -3.452 1.00 0.00 O ATOM 627 CB LYS A 41 -0.751 11.871 -0.404 1.00 0.00 C ATOM 628 CG LYS A 41 0.581 11.354 0.114 1.00 0.00 C ATOM 629 CD LYS A 41 0.484 9.900 0.545 1.00 0.00 C ATOM 630 CE LYS A 41 -0.791 9.634 1.329 1.00 0.00 C ATOM 631 NZ LYS A 41 -0.530 9.508 2.789 1.00 0.00 N ATOM 0 H LYS A 41 -1.987 9.731 -0.608 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.722 12.019 -2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.699 12.956 -0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.527 11.649 0.329 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.339 11.455 -0.663 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.906 11.964 0.957 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.512 9.256 -0.334 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.349 9.642 1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.499 10.444 1.156 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.258 8.719 0.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.425 9.327 3.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.126 8.719 2.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.108 10.390 3.144 1.00 0.00 H new ATOM 645 N THR A 42 0.685 9.771 -2.228 1.00 0.00 N ATOM 646 CA THR A 42 1.884 9.307 -2.917 1.00 0.00 C ATOM 647 C THR A 42 1.755 7.837 -3.303 1.00 0.00 C ATOM 648 O THR A 42 1.253 7.023 -2.529 1.00 0.00 O ATOM 649 CB THR A 42 3.116 9.511 -2.036 1.00 0.00 C ATOM 650 OG1 THR A 42 2.922 8.929 -0.760 1.00 0.00 O ATOM 651 CG2 THR A 42 3.466 10.969 -1.827 1.00 0.00 C ATOM 0 H THR A 42 0.357 9.150 -1.489 1.00 0.00 H new ATOM 0 HA THR A 42 1.999 9.894 -3.828 1.00 0.00 H new ATOM 0 HB THR A 42 3.936 9.029 -2.569 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.722 9.069 -0.212 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.350 11.044 -1.193 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.670 11.436 -2.791 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.631 11.478 -1.347 1.00 0.00 H new ATOM 659 N CYS A 43 2.208 7.507 -4.507 1.00 0.00 N ATOM 660 CA CYS A 43 2.143 6.137 -5.001 1.00 0.00 C ATOM 661 C CYS A 43 2.581 5.141 -3.932 1.00 0.00 C ATOM 662 O CYS A 43 3.367 5.471 -3.043 1.00 0.00 O ATOM 663 CB CYS A 43 3.017 5.977 -6.245 1.00 0.00 C ATOM 664 SG CYS A 43 3.206 4.253 -6.799 1.00 0.00 S ATOM 0 H CYS A 43 2.625 8.171 -5.160 1.00 0.00 H new ATOM 0 HA CYS A 43 1.105 5.928 -5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.587 6.564 -7.057 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.004 6.392 -6.039 1.00 0.00 H new ATOM 669 N THR A 44 2.070 3.919 -4.031 1.00 0.00 N ATOM 670 CA THR A 44 2.408 2.865 -3.082 1.00 0.00 C ATOM 671 C THR A 44 2.581 1.532 -3.802 1.00 0.00 C ATOM 672 O THR A 44 2.440 0.467 -3.202 1.00 0.00 O ATOM 673 CB THR A 44 1.321 2.743 -2.013 1.00 0.00 C ATOM 674 OG1 THR A 44 1.896 2.553 -0.733 1.00 0.00 O ATOM 675 CG2 THR A 44 0.364 1.596 -2.261 1.00 0.00 C ATOM 0 H THR A 44 1.418 3.633 -4.761 1.00 0.00 H new ATOM 0 HA THR A 44 3.350 3.127 -2.600 1.00 0.00 H new ATOM 0 HB THR A 44 0.763 3.678 -2.060 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.185 2.479 -0.063 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.382 1.566 -1.466 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.134 1.738 -3.220 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.917 0.657 -2.275 1.00 0.00 H new ATOM 683 N GLU A 45 2.888 1.603 -5.093 1.00 0.00 N ATOM 684 CA GLU A 45 3.082 0.411 -5.904 1.00 0.00 C ATOM 685 C GLU A 45 3.721 -0.710 -5.090 1.00 0.00 C ATOM 686 O GLU A 45 4.709 -0.496 -4.388 1.00 0.00 O ATOM 687 CB GLU A 45 3.955 0.746 -7.112 1.00 0.00 C ATOM 688 CG GLU A 45 3.350 0.318 -8.436 1.00 0.00 C ATOM 689 CD GLU A 45 4.089 -0.845 -9.068 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.237 -0.643 -9.520 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.524 -1.957 -9.110 1.00 0.00 O ATOM 0 H GLU A 45 3.008 2.480 -5.600 1.00 0.00 H new ATOM 0 HA GLU A 45 2.107 0.065 -6.246 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.133 1.821 -7.134 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.926 0.265 -6.993 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.307 0.040 -8.281 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.356 1.164 -9.124 1.00 0.00 H new ATOM 698 N ILE A 46 3.148 -1.905 -5.193 1.00 0.00 N ATOM 699 CA ILE A 46 3.655 -3.060 -4.477 1.00 0.00 C ATOM 700 C ILE A 46 3.692 -4.291 -5.376 1.00 0.00 C ATOM 701 O ILE A 46 2.719 -5.038 -5.463 1.00 0.00 O ATOM 702 CB ILE A 46 2.803 -3.373 -3.231 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.767 -2.166 -2.293 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.350 -4.596 -2.510 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.454 -2.011 -1.559 1.00 0.00 C ATOM 0 H ILE A 46 2.328 -2.095 -5.770 1.00 0.00 H new ATOM 0 HA ILE A 46 4.668 -2.813 -4.160 1.00 0.00 H new ATOM 0 HB ILE A 46 1.784 -3.589 -3.551 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.573 -2.258 -1.565 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.961 -1.262 -2.870 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.738 -4.805 -1.632 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.327 -5.455 -3.181 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.377 -4.406 -2.199 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.500 -1.135 -0.912 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.646 -1.887 -2.280 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.268 -2.899 -0.955 1.00 0.00 H new ATOM 717 N ASP A 47 4.823 -4.494 -6.044 1.00 0.00 N ATOM 718 CA ASP A 47 4.986 -5.633 -6.939 1.00 0.00 C ATOM 719 C ASP A 47 5.758 -6.757 -6.254 1.00 0.00 C ATOM 720 O ASP A 47 6.982 -6.700 -6.134 1.00 0.00 O ATOM 721 CB ASP A 47 5.709 -5.205 -8.217 1.00 0.00 C ATOM 722 CG ASP A 47 5.282 -6.019 -9.423 1.00 0.00 C ATOM 723 OD1 ASP A 47 4.102 -6.426 -9.476 1.00 0.00 O ATOM 724 OD2 ASP A 47 6.128 -6.250 -10.313 1.00 0.00 O ATOM 0 H ASP A 47 5.639 -3.885 -5.982 1.00 0.00 H new ATOM 0 HA ASP A 47 3.995 -6.004 -7.199 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.512 -4.150 -8.406 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.785 -5.308 -8.075 1.00 0.00 H new ATOM 729 N THR A 48 5.034 -7.777 -5.808 1.00 0.00 N ATOM 730 CA THR A 48 5.646 -8.916 -5.137 1.00 0.00 C ATOM 731 C THR A 48 5.229 -10.223 -5.802 1.00 0.00 C ATOM 732 O THR A 48 5.180 -10.317 -7.029 1.00 0.00 O ATOM 733 CB THR A 48 5.256 -8.935 -3.658 1.00 0.00 C ATOM 734 OG1 THR A 48 3.930 -9.407 -3.495 1.00 0.00 O ATOM 735 CG2 THR A 48 5.344 -7.576 -2.998 1.00 0.00 C ATOM 0 H THR A 48 4.020 -7.838 -5.900 1.00 0.00 H new ATOM 0 HA THR A 48 6.728 -8.816 -5.217 1.00 0.00 H new ATOM 0 HB THR A 48 5.974 -9.601 -3.179 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.754 -9.565 -2.544 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.054 -7.661 -1.951 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.367 -7.206 -3.063 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.674 -6.881 -3.505 1.00 0.00 H new ATOM 743 N TRP A 49 4.933 -11.230 -4.987 1.00 0.00 N ATOM 744 CA TRP A 49 4.524 -12.528 -5.498 1.00 0.00 C ATOM 745 C TRP A 49 3.004 -12.662 -5.505 1.00 0.00 C ATOM 746 O TRP A 49 2.429 -13.252 -6.419 1.00 0.00 O ATOM 747 CB TRP A 49 5.141 -13.640 -4.649 1.00 0.00 C ATOM 748 CG TRP A 49 5.032 -13.396 -3.176 1.00 0.00 C ATOM 749 CD1 TRP A 49 5.723 -12.474 -2.443 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.181 -14.087 -2.254 1.00 0.00 C ATOM 751 NE1 TRP A 49 5.353 -12.550 -1.122 1.00 0.00 N ATOM 752 CE2 TRP A 49 4.409 -13.532 -0.981 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.249 -15.120 -2.382 1.00 0.00 C ATOM 754 CZ2 TRP A 49 3.736 -13.976 0.156 1.00 0.00 C ATOM 755 CZ3 TRP A 49 2.583 -15.560 -1.253 1.00 0.00 C ATOM 756 CH2 TRP A 49 2.829 -14.989 0.001 1.00 0.00 C ATOM 0 H TRP A 49 4.970 -11.169 -3.969 1.00 0.00 H new ATOM 0 HA TRP A 49 4.878 -12.617 -6.525 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.652 -14.584 -4.890 1.00 0.00 H new ATOM 0 HB3 TRP A 49 6.193 -13.748 -4.915 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.453 -11.786 -2.843 1.00 0.00 H new ATOM 0 HE1 TRP A 49 5.722 -11.969 -0.369 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.052 -15.567 -3.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 3.924 -13.536 1.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.861 -16.358 -1.340 1.00 0.00 H new ATOM 0 HH2 TRP A 49 2.292 -15.355 0.864 1.00 0.00 H new ATOM 767 N ASN A 50 2.359 -12.118 -4.477 1.00 0.00 N ATOM 768 CA ASN A 50 0.908 -12.186 -4.364 1.00 0.00 C ATOM 769 C ASN A 50 0.291 -10.791 -4.298 1.00 0.00 C ATOM 770 O ASN A 50 -0.904 -10.620 -4.539 1.00 0.00 O ATOM 771 CB ASN A 50 0.519 -12.980 -3.119 1.00 0.00 C ATOM 772 CG ASN A 50 1.502 -12.789 -1.981 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.575 -12.213 -2.162 1.00 0.00 O ATOM 774 ND2 ASN A 50 1.140 -13.274 -0.799 1.00 0.00 N ATOM 0 H ASN A 50 2.819 -11.626 -3.711 1.00 0.00 H new ATOM 0 HA ASN A 50 0.524 -12.687 -5.253 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.475 -12.674 -2.792 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.460 -14.039 -3.371 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.761 -13.176 0.004 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.241 -13.744 -0.694 1.00 0.00 H new ATOM 781 N VAL A 51 1.108 -9.798 -3.963 1.00 0.00 N ATOM 782 CA VAL A 51 0.634 -8.423 -3.858 1.00 0.00 C ATOM 783 C VAL A 51 0.979 -7.621 -5.109 1.00 0.00 C ATOM 784 O VAL A 51 2.137 -7.561 -5.519 1.00 0.00 O ATOM 785 CB VAL A 51 1.234 -7.714 -2.630 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.973 -6.219 -2.696 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.673 -8.305 -1.345 1.00 0.00 C ATOM 0 H VAL A 51 2.100 -9.919 -3.760 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.449 -8.473 -3.749 1.00 0.00 H new ATOM 0 HB VAL A 51 2.313 -7.871 -2.634 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.404 -5.735 -1.820 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.429 -5.810 -3.598 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.102 -6.038 -2.718 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.108 -7.791 -0.488 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.410 -8.182 -1.330 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.918 -9.366 -1.295 1.00 0.00 H new ATOM 797 N TYR A 52 -0.035 -7.008 -5.711 1.00 0.00 N ATOM 798 CA TYR A 52 0.160 -6.211 -6.916 1.00 0.00 C ATOM 799 C TYR A 52 -0.567 -4.874 -6.815 1.00 0.00 C ATOM 800 O TYR A 52 -1.779 -4.798 -7.022 1.00 0.00 O ATOM 801 CB TYR A 52 -0.334 -6.979 -8.142 1.00 0.00 C ATOM 802 CG TYR A 52 -0.994 -6.102 -9.181 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.315 -5.028 -9.744 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.297 -6.345 -9.596 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.917 -4.223 -10.693 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.905 -5.545 -10.544 1.00 0.00 C ATOM 807 CZ TYR A 52 -2.210 -4.486 -11.089 1.00 0.00 C ATOM 808 OH TYR A 52 -2.812 -3.687 -12.033 1.00 0.00 O ATOM 0 H TYR A 52 -1.000 -7.048 -5.384 1.00 0.00 H new ATOM 0 HA TYR A 52 1.227 -6.014 -7.020 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.509 -7.498 -8.599 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.042 -7.743 -7.821 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.699 -4.819 -9.435 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.844 -7.173 -9.170 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -0.376 -3.392 -11.122 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.919 -5.748 -10.856 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.722 -4.008 -12.201 1.00 0.00 H new ATOM 818 N ASN A 53 0.179 -3.821 -6.500 1.00 0.00 N ATOM 819 CA ASN A 53 -0.393 -2.486 -6.378 1.00 0.00 C ATOM 820 C ASN A 53 0.162 -1.564 -7.459 1.00 0.00 C ATOM 821 O ASN A 53 1.374 -1.493 -7.662 1.00 0.00 O ATOM 822 CB ASN A 53 -0.100 -1.905 -4.994 1.00 0.00 C ATOM 823 CG ASN A 53 -0.738 -0.546 -4.790 1.00 0.00 C ATOM 824 OD1 ASN A 53 -1.955 -0.435 -4.638 1.00 0.00 O ATOM 825 ND2 ASN A 53 0.082 0.498 -4.786 1.00 0.00 N ATOM 0 H ASN A 53 1.183 -3.867 -6.324 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.473 -2.564 -6.506 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.464 -2.592 -4.230 1.00 0.00 H new ATOM 0 HB3 ASN A 53 0.978 -1.821 -4.859 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -0.290 1.438 -4.653 1.00 0.00 H new ATOM 0 HD22 ASN A 53 1.084 0.360 -4.916 1.00 0.00 H new ATOM 832 N LYS A 54 -0.729 -0.866 -8.152 1.00 0.00 N ATOM 833 CA LYS A 54 -0.320 0.045 -9.217 1.00 0.00 C ATOM 834 C LYS A 54 -0.934 1.426 -9.025 1.00 0.00 C ATOM 835 O LYS A 54 -2.146 1.560 -8.856 1.00 0.00 O ATOM 836 CB LYS A 54 -0.721 -0.520 -10.580 1.00 0.00 C ATOM 837 CG LYS A 54 0.438 -0.630 -11.558 1.00 0.00 C ATOM 838 CD LYS A 54 0.306 -1.859 -12.443 1.00 0.00 C ATOM 839 CE LYS A 54 -0.028 -1.479 -13.876 1.00 0.00 C ATOM 840 NZ LYS A 54 1.054 -1.866 -14.822 1.00 0.00 N ATOM 0 H LYS A 54 -1.736 -0.912 -7.998 1.00 0.00 H new ATOM 0 HA LYS A 54 0.765 0.145 -9.176 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.162 -1.507 -10.439 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.493 0.115 -11.014 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.477 0.265 -12.180 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.377 -0.676 -11.007 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.237 -2.425 -12.423 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.472 -2.512 -12.048 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.959 -1.963 -14.172 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.195 -0.404 -13.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.786 -1.589 -15.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.937 -1.384 -14.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.196 -2.896 -14.784 1.00 0.00 H new ATOM 854 N CYS A 55 -0.088 2.451 -9.051 1.00 0.00 N ATOM 855 CA CYS A 55 -0.541 3.821 -8.880 1.00 0.00 C ATOM 856 C CYS A 55 -0.666 4.524 -10.228 1.00 0.00 C ATOM 857 O CYS A 55 0.074 4.225 -11.165 1.00 0.00 O ATOM 858 CB CYS A 55 0.439 4.580 -7.991 1.00 0.00 C ATOM 859 SG CYS A 55 1.309 3.533 -6.779 1.00 0.00 S ATOM 0 H CYS A 55 0.918 2.355 -9.190 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.524 3.803 -8.409 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.176 5.076 -8.622 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.102 5.362 -7.458 1.00 0.00 H new ATOM 864 N CYS A 56 -1.604 5.461 -10.318 1.00 0.00 N ATOM 865 CA CYS A 56 -1.820 6.207 -11.551 1.00 0.00 C ATOM 866 C CYS A 56 -2.199 7.653 -11.253 1.00 0.00 C ATOM 867 O CYS A 56 -2.625 7.978 -10.144 1.00 0.00 O ATOM 868 CB CYS A 56 -2.912 5.545 -12.390 1.00 0.00 C ATOM 869 SG CYS A 56 -4.203 6.693 -12.969 1.00 0.00 S ATOM 0 H CYS A 56 -2.226 5.721 -9.552 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.887 6.203 -12.115 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.451 5.067 -13.255 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.380 4.756 -11.801 1.00 0.00 H new ATOM 874 N THR A 57 -2.040 8.518 -12.248 1.00 0.00 N ATOM 875 CA THR A 57 -2.365 9.930 -12.092 1.00 0.00 C ATOM 876 C THR A 57 -3.363 10.379 -13.157 1.00 0.00 C ATOM 877 O THR A 57 -3.231 11.456 -13.738 1.00 0.00 O ATOM 878 CB THR A 57 -1.090 10.776 -12.163 1.00 0.00 C ATOM 879 OG1 THR A 57 -1.200 11.782 -13.153 1.00 0.00 O ATOM 880 CG2 THR A 57 0.148 9.963 -12.472 1.00 0.00 C ATOM 0 H THR A 57 -1.688 8.266 -13.171 1.00 0.00 H new ATOM 0 HA THR A 57 -2.827 10.071 -11.115 1.00 0.00 H new ATOM 0 HB THR A 57 -0.984 11.215 -11.171 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.079 12.211 -13.087 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.016 10.621 -12.508 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.294 9.213 -11.695 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.027 9.468 -13.436 1.00 0.00 H new ATOM 888 N THR A 58 -4.367 9.544 -13.406 1.00 0.00 N ATOM 889 CA THR A 58 -5.389 9.852 -14.399 1.00 0.00 C ATOM 890 C THR A 58 -6.786 9.645 -13.825 1.00 0.00 C ATOM 891 O THR A 58 -6.942 9.201 -12.688 1.00 0.00 O ATOM 892 CB THR A 58 -5.201 8.980 -15.640 1.00 0.00 C ATOM 893 OG1 THR A 58 -6.068 7.861 -15.605 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.788 8.460 -15.797 1.00 0.00 C ATOM 0 H THR A 58 -4.494 8.649 -12.934 1.00 0.00 H new ATOM 0 HA THR A 58 -5.284 10.900 -14.680 1.00 0.00 H new ATOM 0 HB THR A 58 -5.429 9.629 -16.485 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.653 7.111 -16.080 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.723 7.849 -16.697 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.098 9.300 -15.878 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.524 7.856 -14.929 1.00 0.00 H new ATOM 902 N ASN A 59 -7.801 9.972 -14.619 1.00 0.00 N ATOM 903 CA ASN A 59 -9.186 9.823 -14.190 1.00 0.00 C ATOM 904 C ASN A 59 -9.648 8.375 -14.325 1.00 0.00 C ATOM 905 O ASN A 59 -9.176 7.641 -15.192 1.00 0.00 O ATOM 906 CB ASN A 59 -10.096 10.739 -15.010 1.00 0.00 C ATOM 907 CG ASN A 59 -10.857 11.724 -14.145 1.00 0.00 C ATOM 908 OD1 ASN A 59 -10.534 12.911 -14.107 1.00 0.00 O ATOM 909 ND2 ASN A 59 -11.874 11.236 -13.445 1.00 0.00 N ATOM 0 H ASN A 59 -7.690 10.342 -15.563 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.246 10.106 -13.139 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.496 11.286 -15.737 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.804 10.132 -15.574 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.423 11.852 -12.845 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.107 10.245 -13.507 1.00 0.00 H new ATOM 916 N LEU A 60 -10.575 7.973 -13.462 1.00 0.00 N ATOM 917 CA LEU A 60 -11.106 6.617 -13.482 1.00 0.00 C ATOM 918 C LEU A 60 -10.163 5.667 -14.212 1.00 0.00 C ATOM 919 O LEU A 60 -10.531 5.060 -15.218 1.00 0.00 O ATOM 920 CB LEU A 60 -12.483 6.598 -14.145 1.00 0.00 C ATOM 921 CG LEU A 60 -13.504 7.564 -13.542 1.00 0.00 C ATOM 922 CD1 LEU A 60 -14.507 8.008 -14.596 1.00 0.00 C ATOM 923 CD2 LEU A 60 -14.218 6.917 -12.365 1.00 0.00 C ATOM 0 H LEU A 60 -10.975 8.570 -12.738 1.00 0.00 H new ATOM 0 HA LEU A 60 -11.200 6.278 -12.450 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -12.364 6.833 -15.203 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.884 5.586 -14.086 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.973 8.445 -13.181 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.225 8.695 -14.148 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.982 8.511 -15.409 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -15.033 7.137 -14.987 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.941 7.618 -11.948 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -14.736 6.019 -12.703 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -13.489 6.649 -11.600 1.00 0.00 H new ATOM 935 N CYS A 61 -8.944 5.541 -13.698 1.00 0.00 N ATOM 936 CA CYS A 61 -7.948 4.666 -14.294 1.00 0.00 C ATOM 937 C CYS A 61 -7.868 3.342 -13.543 1.00 0.00 C ATOM 938 O CYS A 61 -7.424 2.332 -14.088 1.00 0.00 O ATOM 939 CB CYS A 61 -6.583 5.351 -14.286 1.00 0.00 C ATOM 940 SG CYS A 61 -5.935 5.695 -12.619 1.00 0.00 S ATOM 0 H CYS A 61 -8.624 6.037 -12.866 1.00 0.00 H new ATOM 0 HA CYS A 61 -8.244 4.460 -15.323 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.870 4.722 -14.819 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.656 6.289 -14.837 1.00 0.00 H new ATOM 945 N ASN A 62 -8.300 3.355 -12.286 1.00 0.00 N ATOM 946 CA ASN A 62 -8.275 2.156 -11.455 1.00 0.00 C ATOM 947 C ASN A 62 -9.582 1.378 -11.578 1.00 0.00 C ATOM 948 O ASN A 62 -10.400 1.373 -10.657 1.00 0.00 O ATOM 949 CB ASN A 62 -8.025 2.532 -9.993 1.00 0.00 C ATOM 950 CG ASN A 62 -8.477 1.449 -9.034 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.420 0.260 -9.350 1.00 0.00 O ATOM 952 ND2 ASN A 62 -8.929 1.855 -7.853 1.00 0.00 N ATOM 0 H ASN A 62 -8.672 4.183 -11.820 1.00 0.00 H new ATOM 0 HA ASN A 62 -7.463 1.518 -11.804 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.962 2.723 -9.846 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -8.550 3.459 -9.764 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.246 1.171 -7.166 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.959 2.851 -7.633 1.00 0.00 H new ATOM 959 N THR A 63 -9.770 0.720 -12.717 1.00 0.00 N ATOM 960 CA THR A 63 -10.976 -0.062 -12.957 1.00 0.00 C ATOM 961 C THR A 63 -10.671 -1.556 -12.929 1.00 0.00 C ATOM 962 O THR A 63 -9.513 -1.928 -13.205 1.00 0.00 O ATOM 963 CB THR A 63 -11.597 0.319 -14.302 1.00 0.00 C ATOM 964 OG1 THR A 63 -12.999 0.480 -14.180 1.00 0.00 O ATOM 965 CG2 THR A 63 -11.347 -0.707 -15.387 1.00 0.00 C ATOM 966 OXT THR A 63 -11.596 -2.342 -12.630 1.00 0.00 O ATOM 0 H THR A 63 -9.102 0.713 -13.488 1.00 0.00 H new ATOM 0 HA THR A 63 -11.687 0.160 -12.161 1.00 0.00 H new ATOM 0 HB THR A 63 -11.115 1.254 -14.588 1.00 0.00 H new ATOM 0 HG1 THR A 63 -13.191 1.271 -13.634 1.00 0.00 H new ATOM 0 HG21 THR A 63 -11.814 -0.376 -16.315 1.00 0.00 H new ATOM 0 HG22 THR A 63 -10.274 -0.820 -15.541 1.00 0.00 H new ATOM 0 HG23 THR A 63 -11.773 -1.664 -15.088 1.00 0.00 H new TER 974 THR A 63